5-(4-methoxyphenyl)-2,2-dimethyloxolan-3-one

• ChemBase ID: 187352
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: O1C(C(=O)CC1c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)C1CC(=O)C(O1)(C)C
• InChI: InChI=1S/C13H16O3/c1-13(2)12(14)8-11(16-13)9-4-6-10(15-3)7-5-9/h4-7,11H,8H2,1-3H3
• InChIKey: AAJJPLKUORUBGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-2,2-dimethyloxolan-3-one
• IUPAC Traditional name: 5-(4-methoxyphenyl)-2,2-dimethyloxolan-3-one
• Synonyms: 5-(4-methoxyphenyl)-2,2-dimethyldihydrofuran-3(2H)-one

Database IDs

• CAS Number: 81791-31-3
• MDL Number: MFCD00455574
• PubChem SID: 164243262
• PubChem CID: 3718746

CALCULATED PROPERTIES

• Acid pKa: 17.132215
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.498599
• LogD (pH = 7.4): 2.498599
• Log P: 2.498599
• Molar Refractivity: 60.7417 cm^3
• Polarizability: 23.924978 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds